SMILES:
CCCCc1nc(Br)c(C=O)[nH]1Molecular Processing
Molecular formula
C8H11BrN2O
Molecular weight
231.09
Exact mass
230.0055
XLogP
2.33
TPSA
45.75
H-bond donors
1
H-bond acceptors
2
Rotatable bonds
4
Heavy atoms
12
Rings
1
Aromatic rings
1
Saturated rings
0
Aliphatic rings
0
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
4
Covalent units
1
Fraction Csp3
0.5
Molar refractivity
50.29
Supplementary Information
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